NCID-ZINC05112739

MMsINC code: MMs02442542

• Type: Ionized
• Formula: C₂H₈N₃O+
• SMILES: O=C(NN)C[NH3+]
• InChI: InChI=1/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=34.3096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.106 g/mol
• logS: 0.484
• SlogP: -2.7818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721243
• Sterimol/B1: 2.27358
• Sterimol/B2: 2.34305
• Sterimol/B3: 2.42292
• Sterimol/B4: 3.77958
• Sterimol/L: 9.07534

Surface and Volume Properties

• Accessible surface: 258.547
• Positive charged surface: 206.664
• Negative charged surface: 51.8831
• Volume: 88.625
• Hydrophobic surface: 39.9239
• Hydrophilic surface: 218.6231

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1